{1-[2-(2-chloro-4-methylphenoxy)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 618718
• 分子式: C18H26ClNO2
• 平均质量: 323.85754
• 单一同位素质量: 323.16520676
• SMILES: N1(CC(CC=C)(CO)CCC1)CCOc1c(cc(cc1)C)Cl
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CCOc1ccc(cc1Cl)C
• InChI: InChI=1S/C18H26ClNO2/c1-3-7-18(14-21)8-4-9-20(13-18)10-11-22-17-6-5-15(2)12-16(17)19/h3,5-6,12,21H,1,4,7-11,13-14H2,2H3
• InChIKey: NZBZTTUGSDPSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(2-chloro-4-methylphenoxy)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(2-chloro-4-methylphenoxy)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[2-(2-chloro-4-methylphenoxy)ethyl]piperidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• LOG S: -4.11
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.16

JChem

• 摩尔折射率: 92.4188 cm^3
• 极化性: 36.083027 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.06151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3062049
• LogD (pH = 7.4): 3.0772161
• Log P: 3.8494031